6,17-Bis(3-fluorobenzo[f][1]benzothiol-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene (C42H18F2S6) - #2186

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 Au 0 -0.012 eV
LUMO+2 Bg 0 -0.382 eV
LUMO+1 Au 0 -1.081 eV
LUMO ● Bg 0 -1.466 eV
HOMO ● Au 2 -6.494 eV
HOMO-1 Bg 2 -6.924 eV
HOMO-2 Au 2 -7.108 eV
HOMO-3 Au 2 -7.392 eV
HOMO-4 Bg 2 -7.575 eV
HOMO-5 Bg 2 -7.796 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -114282.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 17:06:51

Added 2026-09-15 08:44:57

Legacy ID None

System

Full Name 6,17-Bis(3-fluorobenzo[f][1]benzothiol-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene

Short Name CID138554459

Formula C42H18F2S6

Mass 753.0 u

Point Group C2h

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2186 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM